ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

C32H56O6Si — CID 24885705

IUPACethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(=O)/C=C\[C@H](CC)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H56O6Si/c1-14-26(25(6)38-39(12,13)31(7,8)9)20-21-27(33)23(4)30-24(5)29(36-32(10,11)37-30)22(3)18-16-17-19-28(34)35-15-2/h16-26,29-30H,14-15H2,1-13H3/b18-16+,19-17+,21-20-/t22-,23+,24+,25+,26-,29-,30-/m0/s1
InChIKeyOOWWXXHBOQOXJZ-YHHAGCLASA-N
MW564.88 g/mol
LogP7.65
Rot. Bonds13

About ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (PubChem CID 24885705) has the molecular formula C32H56O6Si and a molecular weight of 564.88 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
PubChem CID24885705
Molecular FormulaC32H56O6Si
Molecular Weight564.88 g/mol
Exact Mass564.38
IUPAC Nameethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(=O)/C=C\[C@H](CC)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H56O6Si/c1-14-26(25(6)38-39(12,13)31(7,8)9)20-21-27(33)23(4)30-24(5)29(36-32(10,11)37-30)22(3)18-16-17-19-28(34)35-15-2/h16-26,29-30H,14-15H2,1-13H3/b18-16+,19-17+,21-20-/t22-,23+,24+,25+,26-,29-,30-/m0/s1
InChIKeyOOWWXXHBOQOXJZ-YHHAGCLASA-N
XLogP7.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate with MolForge

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Related Compounds

(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
CID 132992371
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 134845514
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 134939871
[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
CID 134948856
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (CID 24885705) is ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(=O)/C=C\[C@H](CC)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The InChIKey is OOWWXXHBOQOXJZ-YHHAGCLASA-N. The full InChI is InChI=1S/C32H56O6Si/c1-14-26(25(6)38-39(12,13)31(7,8)9)20-21-27(33)23(4)30-24(5)29(36-32(10,11)37-30)22(3)18-16-17-19-28(34)35-15-2/h16-26,29-30H,14-15H2,1-13H3/b18-16+,19-17+,21-20-/t22-,23+,24+,25+,26-,29-,30-/m0/s1.
What are the key properties of ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate has a molecular weight of 564.88 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-6-[(4S,5R,6R)-6-[(Z,2S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-oxooct-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is sourced from PubChem (CID 24885705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).